tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

C25H30F2N4O6S2 — CID 10908030

IUPACtert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(c2nc3cc(S(=O)(=O)C(F)F)ccc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C25H30F2N4O6S2/c1-13-19-16(9-11-30(19)21(33)17-6-5-10-29(17)24(34)37-25(2,3)4)31(20(13)32)23-28-15-12-14(7-8-18(15)38-23)39(35,36)22(26)27/h7-8,12-13,16-17,19,22H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1
InChIKeyWDLCZHQKDYSRHP-LZLXCTOHSA-N
MW584.67 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 10908030) has the molecular formula C25H30F2N4O6S2 and a molecular weight of 584.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID10908030
Molecular FormulaC25H30F2N4O6S2
Molecular Weight584.67 g/mol
Exact Mass584.16
IUPAC Nametert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(c2nc3cc(S(=O)(=O)C(F)F)ccc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C25H30F2N4O6S2/c1-13-19-16(9-11-30(19)21(33)17-6-5-10-29(17)24(34)37-25(2,3)4)31(20(13)32)23-28-15-12-14(7-8-18(15)38-23)39(35,36)22(26)27/h7-8,12-13,16-17,19,22H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1
InChIKeyWDLCZHQKDYSRHP-LZLXCTOHSA-N
XLogP3.64
TPSA117.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (CID 10908030) is tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is C[C@@H]1C(=O)N(c2nc3cc(S(=O)(=O)C(F)F)ccc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12.
What is the InChIKey of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is WDLCZHQKDYSRHP-LZLXCTOHSA-N. The full InChI is InChI=1S/C25H30F2N4O6S2/c1-13-19-16(9-11-30(19)21(33)17-6-5-10-29(17)24(34)37-25(2,3)4)31(20(13)32)23-28-15-12-14(7-8-18(15)38-23)39(35,36)22(26)27/h7-8,12-13,16-17,19,22H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 584.67 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3aS,6S,6aR)-4-[5-(difluoromethylsulfonyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10908030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).